Information card for entry 4087554

Structure parameters

• Formula: C29 H50 F3 N Ni O5 P2 S
• Calculated formula: C29 H50 F3 N Ni O5 P2 S
• SMILES: c12c3c(cc(c1O[P](C(C)C)(C(C)C)[Ni]2([N]#CC)[P](C(C)C)(C(C)C)O3)C(C)(C)C)C(C)(C)C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
• Authors of publication: Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3520
• a: 12.2437 ± 0.0003 Å
• b: 12.5695 ± 0.0003 Å
• c: 13.8799 ± 0.0004 Å
• α: 63.3389 ± 0.0015°
• β: 65.923 ± 0.0015°
• γ: 75.9872 ± 0.0015°
• Cell volume: 1738.3 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No